4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one

C12H13Cl2FO2 — CID 70555512

IUPAC4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C(F)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2FO2/c1-7(16)12(2,3)11(15)17-10-5-4-8(13)6-9(10)14/h4-6,11H,1-3H3
InChIKeyHRLXQPQSGJOKQD-UHFFFAOYSA-N
MW279.14 g/mol
LogP4.28
Rot. Bonds4

About 4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one

4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one (PubChem CID 70555512) has the molecular formula C12H13Cl2FO2 and a molecular weight of 279.14 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one
PubChem CID70555512
Molecular FormulaC12H13Cl2FO2
Molecular Weight279.14 g/mol
Exact Mass278.03
IUPAC Name4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C(F)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2FO2/c1-7(16)12(2,3)11(15)17-10-5-4-8(13)6-9(10)14/h4-6,11H,1-3H3
InChIKeyHRLXQPQSGJOKQD-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
The IUPAC name of 4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one (CID 70555512) is 4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one is CC(=O)C(C)(C)C(F)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
The InChIKey is HRLXQPQSGJOKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FO2/c1-7(16)12(2,3)11(15)17-10-5-4-8(13)6-9(10)14/h4-6,11H,1-3H3.
What are the key properties of 4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one has a molecular weight of 279.14 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one is sourced from PubChem (CID 70555512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).